Np mrd loader

Showing NP-Card for Solerol (NP0334701)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-10 19:35:18 UTC
Updated at2024-09-10 19:35:18 UTC
NP-MRD IDNP0334701
Secondary Accession NumbersNone
Natural Product Identification
Common NameSolerol
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334701 (Solerol)


  Mrv2104 05252322072D          

 10 10  0  0  0  0            999 V2000
   10.4060   -7.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223   -6.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8675   -6.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8675   -5.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223   -5.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4060   -4.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4178   -5.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0599   -6.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4178   -6.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9036   -7.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for NP0334701 (Solerol)

Download
3D SDF for NP0334701 (Solerol)

  Mrv2104 05252322072D          

 10 10  0  0  0  0            999 V2000
   10.4060   -7.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223   -6.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8675   -6.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8675   -5.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223   -5.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4060   -4.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4178   -5.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0599   -6.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4178   -6.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9036   -7.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CCC(=O)OCC1O

> <INCHI_IDENTIFIER>
InChI=1/C6H10O4/c7-4-1-2-6(9)10-3-5(4)8/h4-5,7-8H,1-3H2

> <INCHI_KEY>
QFCPIZSGDXQFDK-UHFFFAOYNA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.142

> <EXACT_MASS>
146.057908802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.64057460308786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-dihydroxyoxepan-2-one

> <JCHEM_LOGP>
-1.1111185783333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.02936519300614

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.33101532294082

> <JCHEM_PKA_STRONGEST_BASIC>
-3.18632771810323

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
32.2331

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
solerol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334701 (Solerol)
Download
PDB for NP0334701 (Solerol)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  O   UNK     0      19.425 -14.490   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      19.082 -12.988   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.286 -12.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.286 -10.488   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.082  -9.528   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      19.425  -8.026   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      17.580  -9.871   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      16.912 -11.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.580 -12.645   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.620 -13.849   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for NP0334701 (Solerol)
Download
SMILES for NP0334701 (Solerol)
OC1CCC(=O)OCC1O
Download
INCHI for NP0334701 (Solerol)
InChI=1/C6H10O4/c7-4-1-2-6(9)10-3-5(4)8/h4-5,7-8H,1-3H2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC6H10O4
Average Mass146.1420 Da
Monoisotopic Mass146.05791 Da
IUPAC Name5,6-dihydroxyoxepan-2-one
Traditional Namesolerol
CAS Registry NumberNot Available
SMILES
OC1CCC(=O)OCC1O
InChI Identifier
InChI=1/C6H10O4/c7-4-1-2-6(9)10-3-5(4)8/h4-5,7-8H,1-3H2
InChI KeyQFCPIZSGDXQFDK-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.1ChemAxon
pKa (Strongest Acidic)13.33ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.23 m³·mol⁻¹ChemAxon
Polarizability13.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available